HAL’s MD package is a high-precision molecular dynamics package for large-scale simulations of the complex dynamics in inhomogeneous liquids. It has been specifically designed to support acceleration through CUDA-enabled graphics processors.
A description of the implementation, performance tests, numerical stability tests, and an application to the slow glassy dynamics of the Kob-Andersen mixture is found in the article by Peter H. Colberg and Felix Höfling, Highly accelerated simulations of glassy dynamics using GPUs: Caveats on limited floating-point precision, Comput. Phys. Commun. 182, 1120 (2011) [arXiv:0912.3824].
HAL’s MD package is designed to study
- the spatio-temporal dynamics of inhomogeneous and complex liquids
- both two- and three-dimensional systems
- particles interacting via many truncated and untruncated pair potentials (bonded and external potentials coming soon)
- microcanonical (NVE) and canonical (NVT) ensembles (Integrators)
- glass transition, liquid–vapour interfaces, demixing of binary fluids, confined fluids, porous media, …
HAL’s MD package features
- GPU-acceleration: 1 NVIDIA Kepler K20Xm GPU comparable to 100 CPU cores (Benchmarks)
- high performance and excellent numerical long-time stability (e.g., energy conservation)
- user scripts, which define complex simulation protocols
- online evaluation of observables including dynamic correlation functions
- structured, compressed, and portable H5MD output files
- extensibility by the generic and modular design
- free software under LGPL-3+ license
HAL’s MD package brings
The name HAL’s MD package was chosen in honour of the machine HAL at the Arnold Sommerfeld Center for Theoretical Physics of the Ludwigs-Maximilians-Universität München. HAL has been the project’s first GPGPU machine in 2007, equipped initially with two NVIDIA GeForce 8800 Ultra. HAL survived a critical air condition failure in the server room.